2-(benzo[d][1,3]dioxol-5-yloxy)-9-(biphenyl-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-9H-purin-6-amine

ID: ALA3629306

Chembl Id: CHEMBL3629306

PubChem CID: 122194187

Max Phase: Preclinical

Molecular Formula: C36H27N5O3

Molecular Weight: 577.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5ccc6c(c5)OCO6)nc43)cc2)cc1

Standard InChI:  InChI=1S/C36H27N5O3/c1-2-7-25(8-3-1)26-15-13-24(14-16-26)21-41-22-38-33-34(37-20-28-11-6-10-27-9-4-5-12-30(27)28)39-36(40-35(33)41)44-29-17-18-31-32(19-29)43-23-42-31/h1-19,22H,20-21,23H2,(H,37,39,40)

Standard InChI Key:  XQRISEJXNRZOMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629306

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 577.64

Molecular Weight (Monoisotopic): 577.2114

AlogP: 7.83

#Rotatable Bonds: 8

Polar Surface Area: 83.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 7.88

CX LogD: 7.88

Aromatic Rings: 7

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.77

References

1. Singh MK, Gao H, Sun W, Song Z, Schmalzigaug R, Premont RT, Zhang Q..  (2015)  Structure-activity relationship studies of QS11, a small molecule Wnt synergistic agonist.,  25  (21): [PMID:26152429] [10.1016/j.bmcl.2015.06.062]

Source

Source(1):

• Scientific Literature